GENERAL INFO

Title: 000088906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Cl 2 N 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1606.50471909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6792 4.4777 -2.1009 5.6251

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2129 -115.2694 -128.6565 -6.7201 9.6982 6.0505

JOB |

Energies

Energy Value Units
SCF Done: -1606.50466849 Eh
Zero-point correction 0.237997 Eh
Thermal correction to Energy 0.255606 Eh
Thermal correction to Enthalpy 0.256550 Eh
Thermal correction to Gibbs Free Energy 0.189205 Eh
Sum of electronic and zero-point Energies -1606.266672 Eh
Sum of electronic and thermal Energies -1606.249063 Eh
Sum of electronic and thermal Enthalpies -1606.248119 Eh
Sum of electronic and thermal Free Energies -1606.315463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2073 -3.8262 2.5907 5.6248

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9616 -121.8986 -115.2891 -10.9799 3.0893 -4.1100

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